QW6
Summary
| Name: | 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid |
| Formula: | C28 H28 Cl N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 537.991 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H28ClN3O6/c1-37-25-16-32(26(33)14-23(25)22-12-19(29)8-5-18(22)15-30)24(13-21-4-2-3-11-38-21)27(34)31-20-9-6-17(7-10-20)28(35)36/h5-10,12,21,24H,2-4,11,13-14,16H2,1H3,(H,31,34)(H,35,36)/t21-,24-/m0/s1 |
| InChIKey | InChI | 1.06 | XPOJHDGTOPIBNZ-URXFXBBRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N |
| SMILES | CACTVS | 3.385 | COC1=C(CC(=O)N(C1)[CH](C[CH]2CCCCO2)C(=O)Nc3ccc(cc3)C(O)=O)c4cc(Cl)ccc4C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | COC1=C(CC(=O)N(C1)[C@@H](C[C@@H]2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | COC1=C(CC(=O)N(C1)C(CC2CCCCO2)C(=O)Nc3ccc(cc3)C(=O)O)c4cc(ccc4C#N)Cl |
